CID 9807507

Fosravuconazole

Structural Information

Molecular Formula
C23H20F2N5O5PS
SMILES
C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O
InChI
InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1
InChIKey
SYTNEMZCCLUTNX-NPMXOYFQSA-N
Compound name
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

144
Patents

547.0891 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.09638 210.9
[M+Na]+ 570.07832 219.4
[M+NH4]+ 565.12292 209.2
[M+K]+ 586.05226 215.0
[M-H]- 546.08182 202.3
[M+Na-2H]- 568.06377 213.6
[M]+ 547.08855 208.9
[M]- 547.08965 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe